dimethyl (2S,3R)-2-prop-2-enoxy-3-prop-2-enylbutanedioate

C12H18O5 — CID 11528852

IUPACdimethyl (2S,3R)-2-prop-2-enoxy-3-prop-2-enylbutanedioate
SMILESC=CCO[C@H](C(=O)OC)[C@@H](CC=C)C(=O)OC
InChIInChI=1S/C12H18O5/c1-5-7-9(11(13)15-3)10(12(14)16-4)17-8-6-2/h5-6,9-10H,1-2,7-8H2,3-4H3/t9-,10+/m1/s1
InChIKeySWRUBLDNTPZIHF-ZJUUUORDSA-N
MW242.27 g/mol
LogP1.10
Rot. Bonds8

About dimethyl (2S,3R)-2-prop-2-enoxy-3-prop-2-enylbutanedioate

dimethyl (2S,3R)-2-prop-2-enoxy-3-prop-2-enylbutanedioate (PubChem CID 11528852) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is dimethyl (2S,3R)-2-prop-2-enoxy-3-prop-2-enylbutanedioate.

Molecular Properties

Compound Namedimethyl (2S,3R)-2-prop-2-enoxy-3-prop-2-enylbutanedioate
PubChem CID11528852
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Namedimethyl (2S,3R)-2-prop-2-enoxy-3-prop-2-enylbutanedioate
SMILESC=CCO[C@H](C(=O)OC)[C@@H](CC=C)C(=O)OC
InChIInChI=1S/C12H18O5/c1-5-7-9(11(13)15-3)10(12(14)16-4)17-8-6-2/h5-6,9-10H,1-2,7-8H2,3-4H3/t9-,10+/m1/s1
InChIKeySWRUBLDNTPZIHF-ZJUUUORDSA-N
XLogP1.10
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,3R)-2-prop-2-enoxy-3-prop-2-enylbutanedioate?
The IUPAC name of dimethyl (2S,3R)-2-prop-2-enoxy-3-prop-2-enylbutanedioate (CID 11528852) is dimethyl (2S,3R)-2-prop-2-enoxy-3-prop-2-enylbutanedioate.
What is the SMILES notation for dimethyl (2S,3R)-2-prop-2-enoxy-3-prop-2-enylbutanedioate?
The canonical SMILES for dimethyl (2S,3R)-2-prop-2-enoxy-3-prop-2-enylbutanedioate is C=CCO[C@H](C(=O)OC)[C@@H](CC=C)C(=O)OC.
What is the InChIKey of dimethyl (2S,3R)-2-prop-2-enoxy-3-prop-2-enylbutanedioate?
The InChIKey is SWRUBLDNTPZIHF-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H18O5/c1-5-7-9(11(13)15-3)10(12(14)16-4)17-8-6-2/h5-6,9-10H,1-2,7-8H2,3-4H3/t9-,10+/m1/s1.
What are the key properties of dimethyl (2S,3R)-2-prop-2-enoxy-3-prop-2-enylbutanedioate?
dimethyl (2S,3R)-2-prop-2-enoxy-3-prop-2-enylbutanedioate has a molecular weight of 242.27 g/mol, XLogP of 1.10, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,3R)-2-prop-2-enoxy-3-prop-2-enylbutanedioate is sourced from PubChem (CID 11528852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).